1-methyl-9-(1-methyl-2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione

C12H10N8O4 — CID 57143620

IUPAC1-methyl-9-(1-methyl-2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione
SMILESCn1c(=O)[nH]c2c(ncn2-n2cnc3c(=O)n(C)c(=O)[nH]c32)c1=O
InChIInChI=1S/C12H10N8O4/c1-17-9(21)5-7(15-11(17)23)19(3-13-5)20-4-14-6-8(20)16-12(24)18(2)10(6)22/h3-4H,1-2H3,(H,15,23)(H,16,24)
InChIKeyWXVZSWAXDASRCY-UHFFFAOYSA-N
MW330.26 g/mol
LogP-2.53
Rot. Bonds1

About 1-methyl-9-(1-methyl-2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione

1-methyl-9-(1-methyl-2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione (PubChem CID 57143620) has the molecular formula C12H10N8O4 and a molecular weight of 330.26 g/mol. Its IUPAC name is 1-methyl-9-(1-methyl-2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione.

Molecular Properties

Compound Name1-methyl-9-(1-methyl-2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione
PubChem CID57143620
Molecular FormulaC12H10N8O4
Molecular Weight330.26 g/mol
Exact Mass330.08
IUPAC Name1-methyl-9-(1-methyl-2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione
SMILESCn1c(=O)[nH]c2c(ncn2-n2cnc3c(=O)n(C)c(=O)[nH]c32)c1=O
InChIInChI=1S/C12H10N8O4/c1-17-9(21)5-7(15-11(17)23)19(3-13-5)20-4-14-6-8(20)16-12(24)18(2)10(6)22/h3-4H,1-2H3,(H,15,23)(H,16,24)
InChIKeyWXVZSWAXDASRCY-UHFFFAOYSA-N
XLogP-2.53
TPSA145.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 5-2.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-methyl-9-(1-methyl-2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-9-(1-methyl-2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione?
The IUPAC name of 1-methyl-9-(1-methyl-2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione (CID 57143620) is 1-methyl-9-(1-methyl-2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione.
What is the SMILES notation for 1-methyl-9-(1-methyl-2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione?
The canonical SMILES for 1-methyl-9-(1-methyl-2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione is Cn1c(=O)[nH]c2c(ncn2-n2cnc3c(=O)n(C)c(=O)[nH]c32)c1=O.
What is the InChIKey of 1-methyl-9-(1-methyl-2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione?
The InChIKey is WXVZSWAXDASRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N8O4/c1-17-9(21)5-7(15-11(17)23)19(3-13-5)20-4-14-6-8(20)16-12(24)18(2)10(6)22/h3-4H,1-2H3,(H,15,23)(H,16,24).
What are the key properties of 1-methyl-9-(1-methyl-2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione?
1-methyl-9-(1-methyl-2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione has a molecular weight of 330.26 g/mol, XLogP of -2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9-(1-methyl-2,6-dioxo-3H-purin-9-yl)-3H-purine-2,6-dione is sourced from PubChem (CID 57143620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).